101536547
  -OEChem-10101914353D

 25 24  0     0  0  0  0  0  0999 V2000
   -2.0434    2.5284    0.2717 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    2.1950   -1.5742 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    2.7350    0.5725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.0420    1.6736 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.6211   -1.3299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.5147   -1.3062 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.0402    1.7051 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.6665    0.6275 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.5803    0.3378 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.0757   -1.5186 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -1.9451    1.7023 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -1.2488   -0.1865 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -2.3683   -0.1790 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    0.6406   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -0.2420    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -2.6627    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -2.1260   -1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.6442   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    1.5117    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    0.3564   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.4652    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.4770   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.8241   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -1.4524    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -3.5342    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101536547

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
88
65
104
102
25
48
10
26
47
42
113
122
99
41
95
60
82
69
46
55
93
51
70
92
22
30
40
117
67
135
62
16
71
121
61
43
45
137
125
19
56
15
77
127
86
110
32
106
94
120
79
34
118
52
33
126
58
80
84
91
37
14
36
129
6
124
131
53
8
103
23
98
112
136
49
11
29
83
90
44
105
28
57
20
21
116
38
132
134
85
139
54
39
17
73
74
101
2
114
59
78
130
75
31
50
108
35
64
100
115
3
24
128
123
72
7
66
68
109
27
107
138
5
12
4
111
13
63
96
119
9
87
76
133
89
81
97

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.56
15 -0.56
16 -0.65
17 -0.57
18 0.68
19 0.96
2 -0.34
20 0.96
21 0.96
22 0.74
23 0.66
24 1.3
25 0.5
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
3 16 17 23 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
060D532300000001

> <PUBCHEM_MMFF94_ENERGY>
14.9769

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411421682994687198
10618630 7 18411418453178962157
10759866 29 18186527600962792926
11067466 332 18338243785687397246
11322862 65 18121221983070854557
12506688 2 18412828018364006731
12553582 1 18340211889731166303
12596599 1 17631185245207505295
13296908 3 18412257367523888464
13464513 79 18200881802208679958
14178342 30 18198337365061805368
14223421 5 18342177730722270342
14251705 54 18411421734544753154
15635459 17 18412545422580712503
16945 1 18271239516704514925
17357779 13 18339067272694328335
1813 80 17749965448233606029
19591789 44 17547010092728826004
19766037 51 18339934782614720503
20645476 183 17681549225815774221
20645477 70 18120925377082589607
21285901 2 18336254662058253991
21665056 4 17756987805329615501
22721475 48 18411141337578356127
22802520 49 18339074900086766721
23402539 116 17095240307282403940
23557571 272 18040984168145258556
23559900 14 18335971000811592880
2748010 2 18200578246873652756
2871803 45 18410012147821705246
4921388 177 17386016030934599035
539174 4 15410066036574660959
576247 118 18336274543013363065
598444 67 18196379108971960951
81228 2 18260546702069272529
8809292 202 18124313796698661902
9709674 26 18199182876275778166

> <PUBCHEM_SHAPE_MULTIPOLES>
375.87
6.44
2.82
1.34
0.13
0.06
-0.02
3.52
-0.09
-0.57
-0.16
-0.11
0.03
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.866

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$